4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide

C10H14N2O — CID 90949307

IUPAC4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide
SMILES[H]/N=C(\CCC(N)=O)C1=CC=CCC1
InChIInChI=1S/C10H14N2O/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-2,4,11H,3,5-7H2,(H2,12,13)/b11-9+
InChIKeyICLYPZMEPXEWBL-PKNBQFBNSA-N
MW178.23 g/mol
LogP1.55
Rot. Bonds4

About 4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide

4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide (PubChem CID 90949307) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide
PubChem CID90949307
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide
SMILES[H]/N=C(\CCC(N)=O)C1=CC=CCC1
InChIInChI=1S/C10H14N2O/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-2,4,11H,3,5-7H2,(H2,12,13)/b11-9+
InChIKeyICLYPZMEPXEWBL-PKNBQFBNSA-N
XLogP1.55
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Iminocyclohexa-1,5-dien-1-yl)acetamide
CID 22716504
2-(2-methyl-7H-indol-3-yl)acetamide
CID 67230928
2-(6-methyl-7H-indol-3-yl)acetamide
CID 67232347
7H-indazole-3-carboxamide
CID 69541568
3-Cyclohexa-1,5-dien-1-yl-3-iminopropanamide
CID 123319684
2-(9H-1,2-benzodiazepin-8-yl)acetamide
CID 139892877
2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride
CID 139892878
6-[2-[(Z)-prop-1-enyl]cyclohexen-1-yl]-4,5-dihydro-3H-pyridin-2-one
CID 143658750
2-(2-Aminocyclohexen-1-yl)-2-iminoacetamide
CID 144328599
(2S)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxamide;uranium
CID 155709968
potassium 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxamide
CID 155709979
(6Z)-5-iminonona-6,8-dienamide
CID 143198423

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide (CID 90949307) is 4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide is [H]/N=C(\CCC(N)=O)C1=CC=CCC1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide?
The InChIKey is ICLYPZMEPXEWBL-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H14N2O/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-2,4,11H,3,5-7H2,(H2,12,13)/b11-9+.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide?
4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide has a molecular weight of 178.23 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-4-iminobutanamide is sourced from PubChem (CID 90949307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).